Hi, I am doing scf calculation of 010 slab of goethite. It is an insulator with a band gap and antiferromagnetic. I tried the input file generated from https://www.materialscloud.org/work/tools/qeinputgenerator but scf convergence is failing. I tried changing various parameters like mixing beta, mixing mode but was unsuccessful.
One more question I was able to get the hubbard parameter value from literature for goethite unit cell. Can I use the same value during slab calculations or do I have to calculate separately? Any help will be appreciated. Please find input and output files in attachment. -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India
scf.in
Description: Binary data
scf.out
Description: Binary data
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